
 CHEMBL1922022

 64 68  0  0  0  0  0  0  0  0999 V2000
    2.2389   10.8562   -0.6531 C   0  0  0  0  0
    3.6585   10.7744   -0.6335 O   0  0  0  0  0
    4.2077    9.5345   -0.8077 C   0  0  0  0  0
    5.5998    9.5129   -0.8458 C   0  0  0  0  0
    6.2918    8.3100   -1.0257 C   0  0  0  0  0
    5.6115    7.0933   -1.1415 C   0  0  0  0  0
    4.2104    7.1296   -1.1097 C   0  0  0  0  0
    3.5117    8.3353   -0.9457 C   0  0  0  0  0
    6.2570    5.8741   -1.3760 N   0  0  0  0  0
    7.5203    5.5810   -1.8812 C   0  0  0  0  0
    8.2280    6.5259   -2.5103 N   0  0  0  0  0
    9.4236    6.2133   -3.0176 C   0  0  0  0  0
    9.9102    4.9289   -2.9324 C   0  0  0  0  0
    9.1322    3.9972   -2.2723 C   0  0  0  0  0
    7.9412    4.3176   -1.7429 N   0  0  0  0  0
    9.6419    2.6812   -2.1693 N   0  0  0  0  0
    9.3171    1.6850   -1.2278 C   0  0  0  0  0
    8.9030    1.9878    0.0732 C   0  0  0  0  0
    8.7125    0.9765    1.0174 C   0  0  0  0  0
    8.9373   -0.3612    0.6934 C   0  0  0  0  0
    9.3312   -0.6745   -0.6079 C   0  0  0  0  0
    9.5398    0.3383   -1.5506 C   0  0  0  0  0
    8.7994   -1.4393    1.5238 O   0  0  0  0  0
    8.9643   -1.1750    2.9122 C   0  0  0  0  0
    8.3131    1.3369    2.2462 F   0  0  0  0  0
   10.2233    7.2198   -3.6223 N   0  0  0  0  0
   11.2824    7.6353   -2.6537 C   0  0  0  0  0
   12.1095    8.8300   -3.1896 C   0  0  0  0  0
   11.2409    9.9506   -3.5934 N   0  0  0  0  0
   10.2535    9.5295   -4.6091 C   0  0  0  0  0
    9.3803    8.3674   -4.0798 C   0  0  0  0  0
   10.6709   10.6445   -2.5163 C   0  0  0  0  0
   11.2678   10.5833   -1.3124 N   0  0  0  0  0
   10.6728   11.2159   -0.2818 C   0  0  0  0  0
    9.5019   11.9158   -0.3962 C   0  0  0  0  0
    8.9689   11.9439   -1.6570 C   0  0  0  0  0
    9.5301   11.3270   -2.7152 N   0  0  0  0  0
    1.9631   11.9043   -0.5015 H   0  0  0  0  0
    1.7973   10.2755    0.1630 H   0  0  0  0  0
    1.8404   10.5433   -1.6233 H   0  0  0  0  0
    6.1580   10.4386   -0.7435 H   0  0  0  0  0
    7.3782    8.3429   -1.0508 H   0  0  0  0  0
    3.6418    6.2119   -1.2356 H   0  0  0  0  0
    2.4283    8.2984   -0.9380 H   0  0  0  0  0
    5.7967    5.0325   -1.0640 H   0  0  0  0  0
   10.8732    4.6705   -3.3478 H   0  0  0  0  0
    9.8415    2.3136   -3.0931 H   0  0  0  0  0
    8.7440    3.0161    0.3829 H   0  0  0  0  0
    9.5042   -1.7119   -0.8833 H   0  0  0  0  0
    9.8836    0.0585   -2.5439 H   0  0  0  0  0
    9.0698   -2.1381    3.4223 H   0  0  0  0  0
    8.0816   -0.6802    3.3259 H   0  0  0  0  0
    9.8763   -0.5968    3.1063 H   0  0  0  0  0
   11.9733    6.8014   -2.4765 H   0  0  0  0  0
   10.8282    7.9007   -1.6894 H   0  0  0  0  0
   12.8709    9.1357   -2.4622 H   0  0  0  0  0
   12.6666    8.4993   -4.0763 H   0  0  0  0  0
    9.6297   10.3632   -4.9541 H   0  0  0  0  0
   10.8028    9.1849   -5.4952 H   0  0  0  0  0
    8.7505    8.7486   -3.2663 H   0  0  0  0  0
    8.7210    8.0297   -4.8893 H   0  0  0  0  0
   11.1879   11.1323    0.6704 H   0  0  0  0  0
    9.0355   12.4113    0.4426 H   0  0  0  0  0
    8.0442   12.4727   -1.8680 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 26  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 19 20  2  0  0  0
 19 25  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 49  1  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
 24 53  1  0  0  0
 26 31  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 54  1  0  0  0
 27 55  1  0  0  0
 28 29  1  0  0  0
 28 56  1  0  0  0
 28 57  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 34 35  2  0  0  0
 34 62  1  0  0  0
 35 36  1  0  0  0
 35 63  1  0  0  0
 36 37  2  0  0  0
 36 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1922022

>  <PubChem CID>
57395996

>  <Formula>
C26H27FN8O2

>  <Molecular Weight>
502.554000

>  <IUPAC Name>
4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-2,4-diamine

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
COC1=CC=C(C=C1)NC2=NC(=CC(=N2)NC3=CC(=C(C=C3)OC)F)N4CCN(CC4)C5=NC=CC=N5

>  <Isomeric SMILES>
COC1=CC=C(C=C1)NC2=NC(=CC(=N2)NC3=CC(=C(C=C3)OC)F)N4CCN(CC4)C5=NC=CC=N5

>  <InChI Std. ID>
InChI=1S/C26H27FN8O2/c1-36-20-7-4-18(5-8-20)31-25-32-23(30-19-6-9-22(37-2)21(27)16-19)17-24(33-25)34-12-14-35(15-13-34)26-28-10-3-11-29-26/h3-11,16-17H,12-15H2,1-2H3,(H2,30,31,32,33)

>  <InChI Key>
MGOYDGQTNJPALW-UHFFFAOYSA-N

